The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy November 5, 2024 Utkirjon Holikulov, Aleksandr S Kazachenko, Noureddine Issaoui et al. 14 citations
Psilocin, the psychoactive compound in Psilocybe mushrooms, was studied using computational chemistry to predict how different solvents affect its structure and properties. Theoretical calculations at the B3LYP/6-311++G(d,p) level showed that polar solvents like water, acetonitrile, dimethylsulfoxide, and tetrahydrofuran influence the molecule's geometry, spectroscopic signatures (Raman, IR, UV-Vis), frontier molecular orbitals, electrostatic potential surface, and nonlinear optical behavior. Non-covalent interactions between psilocin and solvent molecules were characterized using Atoms in Molecules analysis, reduced density gradient, electron localization function, and localization orbital locator methods. Computed spectra matched experimental FT-IR, FT-Raman, and UV-Vis spectra closely, validating the theoretical approach.